1-(1-cyclopropylethyl)-5-(2-ethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 362210
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C17H20N4O/c1-3-22-15-7-5-4-6-13(15)16-19-14-10-18-21(17(14)20-16)11(2)12-8-9-12/h4-7,10-12H,3,8-9H2,1-2H3,(H,19,20)
• InChIKey: JZOLIGOSWPVNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropylethyl)-5-(2-ethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(1-cyclopropylethyl)-5-(2-ethoxyphenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(1-cyclopropylethyl)-5-(2-ethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.993534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1041677
• LogD (pH = 7.4): 3.1096623
• Log P: 3.1194363
• 摩尔折射率: 106.7482 cm^3
• 极化性: 33.823353 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.59
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7